MassBank Record: MSBNK-HBM4EU-HB002582
ACCESSION: MSBNK-HBM4EU-HB002582
RECORD_TITLE: Phenazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: Flow Injection
CH$NAME: Phenazone
CH$NAME: 1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2O
CH$EXACT_MASS: 188.095
CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: CAS
60-80-0
CH$LINK: COMPTOX
DTXSID6021117
CH$LINK: INCHIKEY
VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2206
AC$INSTRUMENT: 6643 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 189.1023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-9800000000-2b313c63f3a320fe4388
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
51.0233 8030.8 127
56.0493 63266.6 999
58.0651 18253.2 288
65.0387 8492.3 134
77.038 52958.1 836
81.0439 3930.6 62
91.0527 5709.7 90
96.0673 4697.9 74
103.0536 4363.3 69
104.0483 19544.4 309
106.0626 11944.7 189
115.053 6022.5 95
117.0569 5547 88
118.0618 7737.2 122
120.079 3770.2 60
130.0633 10432.5 165
131.0681 9617.2 152
132.0676 4306.4 68
144.0765 6866.1 108
145.0741 4269.3 67
146.0814 7474.8 118
147.0884 7113.6 112
189.1023 45214.6 714
//